Identification

PhytoHub ID
PHUB001819
Name
3-hydroxycitronelic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
186.251
Monoisotopic Mass
186.12559444
Chemical Formula
C10H18O3
IUPAC Name
3-hydroxy-3,7-dimethyloct-6-enoic acid
InChI Key
BGEHAKLYDDCRJH-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)
SMILES
CC(C)=CCCC(C)(O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.60e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
1.33
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
51.8279
Polarizability
20.98534575776199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8945789827321233
pKa (strongest acidic)
4.884770881781003
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 3-hydroxycitronelic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O3186.12559444

Inter-Individual Variations Metabolism

No inter-individual variations available

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